USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 DG O5' : rot 180:sc= 0 USER MOD Single : A 8 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 3.959 6.321 -10.208 1.00 0.00 O ATOM 2 C5' DG A 1 3.988 6.809 -8.881 1.00 0.00 C ATOM 3 C4' DG A 1 2.563 6.952 -8.326 1.00 0.00 C ATOM 4 O4' DG A 1 1.996 5.665 -8.111 1.00 0.00 O ATOM 5 C3' DG A 1 2.560 7.660 -6.969 1.00 0.00 C ATOM 6 O3' DG A 1 1.330 8.350 -6.822 1.00 0.00 O ATOM 7 C2' DG A 1 2.732 6.490 -6.005 1.00 0.00 C ATOM 8 C1' DG A 1 1.966 5.376 -6.721 1.00 0.00 C ATOM 9 N9 DG A 1 2.536 4.025 -6.493 1.00 0.00 N ATOM 10 C8 DG A 1 3.844 3.617 -6.585 1.00 0.00 C ATOM 11 N7 DG A 1 4.027 2.341 -6.391 1.00 0.00 N ATOM 12 C5 DG A 1 2.745 1.858 -6.138 1.00 0.00 C ATOM 13 C6 DG A 1 2.299 0.525 -5.849 1.00 0.00 C ATOM 14 O6 DG A 1 2.966 -0.504 -5.769 1.00 0.00 O ATOM 15 N1 DG A 1 0.926 0.459 -5.634 1.00 0.00 N ATOM 16 C2 DG A 1 0.077 1.545 -5.686 1.00 0.00 C ATOM 17 N2 DG A 1 -1.208 1.316 -5.431 1.00 0.00 N ATOM 18 N3 DG A 1 0.483 2.794 -5.969 1.00 0.00 N ATOM 19 C4 DG A 1 1.827 2.886 -6.184 1.00 0.00 C ATOM 0 H5' DG A 1 4.493 7.775 -8.854 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.563 6.131 -8.251 1.00 0.00 H new ATOM 0 H4' DG A 1 1.994 7.529 -9.055 1.00 0.00 H new ATOM 0 H3' DG A 1 3.328 8.418 -6.815 1.00 0.00 H new ATOM 0 H2' DG A 1 3.781 6.234 -5.856 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.314 6.706 -5.022 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.875 6.238 -10.546 1.00 0.00 H new ATOM 0 H1' DG A 1 0.952 5.352 -6.321 1.00 0.00 H new ATOM 0 H8 DG A 1 4.655 4.297 -6.800 1.00 0.00 H new ATOM 0 H1 DG A 1 0.520 -0.453 -5.424 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.878 2.085 -5.456 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.524 0.372 -5.210 1.00 0.00 H new ATOM 32 P DC A 2 0.993 9.269 -5.535 1.00 0.00 P ATOM 33 OP1 DC A 2 0.105 10.366 -5.984 1.00 0.00 O ATOM 34 OP2 DC A 2 2.261 9.591 -4.841 1.00 0.00 O ATOM 35 O5' DC A 2 0.143 8.257 -4.608 1.00 0.00 O ATOM 36 C5' DC A 2 -1.172 7.870 -4.971 1.00 0.00 C ATOM 37 C4' DC A 2 -1.777 6.865 -3.984 1.00 0.00 C ATOM 38 O4' DC A 2 -1.056 5.644 -4.021 1.00 0.00 O ATOM 39 C3' DC A 2 -1.798 7.360 -2.528 1.00 0.00 C ATOM 40 O3' DC A 2 -3.117 7.190 -2.023 1.00 0.00 O ATOM 41 C2' DC A 2 -0.773 6.442 -1.858 1.00 0.00 C ATOM 42 C1' DC A 2 -0.934 5.173 -2.694 1.00 0.00 C ATOM 43 N1 DC A 2 0.192 4.199 -2.615 1.00 0.00 N ATOM 44 C2 DC A 2 -0.095 2.838 -2.422 1.00 0.00 C ATOM 45 O2 DC A 2 -1.238 2.439 -2.208 1.00 0.00 O ATOM 46 N3 DC A 2 0.923 1.932 -2.503 1.00 0.00 N ATOM 47 C4 DC A 2 2.172 2.327 -2.762 1.00 0.00 C ATOM 48 N4 DC A 2 3.118 1.399 -2.860 1.00 0.00 N ATOM 49 C5 DC A 2 2.502 3.711 -2.946 1.00 0.00 C ATOM 50 C6 DC A 2 1.485 4.604 -2.865 1.00 0.00 C ATOM 0 H5' DC A 2 -1.157 7.431 -5.969 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.808 8.754 -5.021 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.810 6.730 -4.305 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.552 8.410 -2.373 1.00 0.00 H new ATOM 0 H2' DC A 2 0.238 6.845 -1.910 1.00 0.00 H new ATOM 0 H2'' DC A 2 -0.996 6.274 -0.804 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.789 4.610 -2.320 1.00 0.00 H new ATOM 0 H41 DC A 2 4.081 1.671 -3.057 1.00 0.00 H new ATOM 0 H42 DC A 2 2.881 0.414 -2.738 1.00 0.00 H new ATOM 0 H5 DC A 2 3.516 4.028 -3.141 1.00 0.00 H new ATOM 0 H6 DC A 2 1.693 5.655 -2.999 1.00 0.00 H new ATOM 62 P DG A 3 -3.621 7.855 -0.637 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.102 7.846 -0.644 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.901 9.131 -0.434 1.00 0.00 O ATOM 65 O5' DG A 3 -3.109 6.808 0.476 1.00 0.00 O ATOM 66 C5' DG A 3 -3.736 5.552 0.670 1.00 0.00 C ATOM 67 C4' DG A 3 -2.927 4.675 1.636 1.00 0.00 C ATOM 68 O4' DG A 3 -1.708 4.288 1.010 1.00 0.00 O ATOM 69 C3' DG A 3 -2.569 5.402 2.947 1.00 0.00 C ATOM 70 O3' DG A 3 -2.667 4.549 4.075 1.00 0.00 O ATOM 71 C2' DG A 3 -1.100 5.732 2.729 1.00 0.00 C ATOM 72 C1' DG A 3 -0.667 4.498 1.940 1.00 0.00 C ATOM 73 N9 DG A 3 0.660 4.621 1.291 1.00 0.00 N ATOM 74 C8 DG A 3 1.420 5.745 1.068 1.00 0.00 C ATOM 75 N7 DG A 3 2.618 5.504 0.615 1.00 0.00 N ATOM 76 C5 DG A 3 2.671 4.116 0.536 1.00 0.00 C ATOM 77 C6 DG A 3 3.745 3.252 0.139 1.00 0.00 C ATOM 78 O6 DG A 3 4.875 3.554 -0.242 1.00 0.00 O ATOM 79 N1 DG A 3 3.403 1.904 0.213 1.00 0.00 N ATOM 80 C2 DG A 3 2.165 1.443 0.609 1.00 0.00 C ATOM 81 N2 DG A 3 1.997 0.124 0.599 1.00 0.00 N ATOM 82 N3 DG A 3 1.161 2.240 1.000 1.00 0.00 N ATOM 83 C4 DG A 3 1.473 3.568 0.938 1.00 0.00 C ATOM 0 H5' DG A 3 -3.841 5.042 -0.288 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.741 5.701 1.064 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.552 3.816 1.879 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.226 6.249 3.143 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.959 6.656 2.168 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.554 5.841 3.666 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.523 3.647 2.605 1.00 0.00 H new ATOM 0 H8 DG A 3 1.055 6.744 1.253 1.00 0.00 H new ATOM 0 H1 DG A 3 4.111 1.216 -0.041 1.00 0.00 H new ATOM 0 H21 DG A 3 1.103 -0.278 0.881 1.00 0.00 H new ATOM 0 H22 DG A 3 2.762 -0.485 0.309 1.00 0.00 H new ATOM 95 P DA A 4 -4.055 4.313 4.864 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.184 4.373 3.908 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.052 5.185 6.059 1.00 0.00 O ATOM 98 O5' DA A 4 -3.861 2.789 5.346 1.00 0.00 O ATOM 99 C5' DA A 4 -4.098 1.690 4.478 1.00 0.00 C ATOM 100 C4' DA A 4 -3.051 0.587 4.675 1.00 0.00 C ATOM 101 O4' DA A 4 -1.819 1.031 4.127 1.00 0.00 O ATOM 102 C3' DA A 4 -2.809 0.208 6.145 1.00 0.00 C ATOM 103 O3' DA A 4 -2.829 -1.207 6.254 1.00 0.00 O ATOM 104 C2' DA A 4 -1.444 0.840 6.420 1.00 0.00 C ATOM 105 C1' DA A 4 -0.779 0.772 5.048 1.00 0.00 C ATOM 106 N9 DA A 4 0.288 1.783 4.863 1.00 0.00 N ATOM 107 C8 DA A 4 0.234 3.137 5.089 1.00 0.00 C ATOM 108 N7 DA A 4 1.321 3.785 4.765 1.00 0.00 N ATOM 109 C5 DA A 4 2.168 2.781 4.298 1.00 0.00 C ATOM 110 C6 DA A 4 3.485 2.782 3.783 1.00 0.00 C ATOM 111 N6 DA A 4 4.207 3.892 3.611 1.00 0.00 N ATOM 112 N1 DA A 4 4.055 1.614 3.431 1.00 0.00 N ATOM 113 C2 DA A 4 3.343 0.496 3.566 1.00 0.00 C ATOM 114 N3 DA A 4 2.098 0.359 4.013 1.00 0.00 N ATOM 115 C4 DA A 4 1.552 1.555 4.369 1.00 0.00 C ATOM 0 H5' DA A 4 -4.079 2.031 3.443 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.093 1.286 4.663 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.438 -0.301 4.176 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.551 0.555 6.865 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.534 1.865 6.779 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.883 0.287 7.173 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.298 -0.197 4.918 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.636 3.626 5.501 1.00 0.00 H new ATOM 0 H61 DA A 4 5.153 3.832 3.235 1.00 0.00 H new ATOM 0 H62 DA A 4 3.812 4.800 3.856 1.00 0.00 H new ATOM 0 H2 DA A 4 3.841 -0.417 3.275 1.00 0.00 H new ATOM 127 P DA A 5 -2.559 -1.996 7.642 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.339 -3.253 7.622 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.715 -1.055 8.775 1.00 0.00 O ATOM 130 O5' DA A 5 -0.995 -2.353 7.493 1.00 0.00 O ATOM 131 C5' DA A 5 -0.544 -3.231 6.475 1.00 0.00 C ATOM 132 C4' DA A 5 0.983 -3.319 6.455 1.00 0.00 C ATOM 133 O4' DA A 5 1.545 -2.055 6.135 1.00 0.00 O ATOM 134 C3' DA A 5 1.596 -3.778 7.788 1.00 0.00 C ATOM 135 O3' DA A 5 2.558 -4.807 7.597 1.00 0.00 O ATOM 136 C2' DA A 5 2.307 -2.520 8.268 1.00 0.00 C ATOM 137 C1' DA A 5 2.700 -1.906 6.930 1.00 0.00 C ATOM 138 N9 DA A 5 3.110 -0.489 7.043 1.00 0.00 N ATOM 139 C8 DA A 5 2.403 0.576 7.543 1.00 0.00 C ATOM 140 N7 DA A 5 3.048 1.711 7.514 1.00 0.00 N ATOM 141 C5 DA A 5 4.275 1.375 6.945 1.00 0.00 C ATOM 142 C6 DA A 5 5.430 2.121 6.606 1.00 0.00 C ATOM 143 N6 DA A 5 5.537 3.436 6.795 1.00 0.00 N ATOM 144 N1 DA A 5 6.485 1.488 6.058 1.00 0.00 N ATOM 145 C2 DA A 5 6.396 0.176 5.843 1.00 0.00 C ATOM 146 N3 DA A 5 5.378 -0.641 6.109 1.00 0.00 N ATOM 147 C4 DA A 5 4.327 0.030 6.664 1.00 0.00 C ATOM 0 H5' DA A 5 -0.903 -2.884 5.506 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.966 -4.223 6.634 1.00 0.00 H new ATOM 0 H4' DA A 5 1.218 -4.068 5.699 1.00 0.00 H new ATOM 0 H3' DA A 5 0.851 -4.179 8.475 1.00 0.00 H new ATOM 0 H2' DA A 5 1.654 -1.869 8.849 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.172 -2.744 8.893 1.00 0.00 H new ATOM 0 H1' DA A 5 3.574 -2.397 6.503 1.00 0.00 H new ATOM 0 H8 DA A 5 1.398 0.483 7.928 1.00 0.00 H new ATOM 0 H61 DA A 5 6.395 3.921 6.531 1.00 0.00 H new ATOM 0 H62 DA A 5 4.761 3.957 7.204 1.00 0.00 H new ATOM 0 H2 DA A 5 7.263 -0.286 5.394 1.00 0.00 H new ATOM 159 P DA A 6 2.147 -6.368 7.500 1.00 0.00 P ATOM 160 OP1 DA A 6 0.682 -6.476 7.327 1.00 0.00 O ATOM 161 OP2 DA A 6 2.790 -7.055 8.642 1.00 0.00 O ATOM 162 O5' DA A 6 2.879 -6.896 6.149 1.00 0.00 O ATOM 163 C5' DA A 6 2.558 -6.461 4.834 1.00 0.00 C ATOM 164 C4' DA A 6 1.172 -6.929 4.344 1.00 0.00 C ATOM 165 O4' DA A 6 0.283 -5.816 4.305 1.00 0.00 O ATOM 166 C3' DA A 6 1.218 -7.507 2.923 1.00 0.00 C ATOM 167 O3' DA A 6 0.231 -8.522 2.800 1.00 0.00 O ATOM 168 C2' DA A 6 0.926 -6.265 2.086 1.00 0.00 C ATOM 169 C1' DA A 6 -0.093 -5.541 2.964 1.00 0.00 C ATOM 170 N9 DA A 6 -0.116 -4.082 2.693 1.00 0.00 N ATOM 171 C8 DA A 6 0.906 -3.174 2.816 1.00 0.00 C ATOM 172 N7 DA A 6 0.612 -1.973 2.407 1.00 0.00 N ATOM 173 C5 DA A 6 -0.713 -2.076 1.994 1.00 0.00 C ATOM 174 C6 DA A 6 -1.637 -1.154 1.442 1.00 0.00 C ATOM 175 N6 DA A 6 -1.357 0.129 1.194 1.00 0.00 N ATOM 176 N1 DA A 6 -2.876 -1.583 1.132 1.00 0.00 N ATOM 177 C2 DA A 6 -3.185 -2.858 1.360 1.00 0.00 C ATOM 178 N3 DA A 6 -2.419 -3.819 1.871 1.00 0.00 N ATOM 179 C4 DA A 6 -1.171 -3.361 2.173 1.00 0.00 C ATOM 0 H5' DA A 6 3.319 -6.826 4.145 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.596 -5.372 4.802 1.00 0.00 H new ATOM 0 H4' DA A 6 0.840 -7.701 5.038 1.00 0.00 H new ATOM 0 H3' DA A 6 2.149 -7.991 2.627 1.00 0.00 H new ATOM 0 H2' DA A 6 1.820 -5.666 1.915 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.519 -6.516 1.107 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.105 -5.889 2.757 1.00 0.00 H new ATOM 0 H8 DA A 6 1.874 -3.434 3.219 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.071 0.739 0.795 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.430 0.498 1.404 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.190 -3.151 1.095 1.00 0.00 H new ATOM 191 P DG A 7 0.082 -9.451 1.482 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.642 -10.685 1.865 1.00 0.00 O ATOM 193 OP2 DG A 7 1.403 -9.555 0.819 1.00 0.00 O ATOM 194 O5' DG A 7 -0.881 -8.576 0.533 1.00 0.00 O ATOM 195 C5' DG A 7 -2.223 -8.299 0.899 1.00 0.00 C ATOM 196 C4' DG A 7 -2.896 -7.383 -0.131 1.00 0.00 C ATOM 197 O4' DG A 7 -2.228 -6.130 -0.149 1.00 0.00 O ATOM 198 C3' DG A 7 -2.872 -7.963 -1.555 1.00 0.00 C ATOM 199 O3' DG A 7 -4.152 -7.794 -2.149 1.00 0.00 O ATOM 200 C2' DG A 7 -1.776 -7.128 -2.209 1.00 0.00 C ATOM 201 C1' DG A 7 -1.921 -5.788 -1.485 1.00 0.00 C ATOM 202 N9 DG A 7 -0.695 -4.950 -1.527 1.00 0.00 N ATOM 203 C8 DG A 7 0.616 -5.342 -1.395 1.00 0.00 C ATOM 204 N7 DG A 7 1.483 -4.378 -1.511 1.00 0.00 N ATOM 205 C5 DG A 7 0.700 -3.249 -1.731 1.00 0.00 C ATOM 206 C6 DG A 7 1.088 -1.888 -1.962 1.00 0.00 C ATOM 207 O6 DG A 7 2.224 -1.421 -2.031 1.00 0.00 O ATOM 208 N1 DG A 7 -0.002 -1.041 -2.134 1.00 0.00 N ATOM 209 C2 DG A 7 -1.315 -1.461 -2.125 1.00 0.00 C ATOM 210 N2 DG A 7 -2.241 -0.523 -2.295 1.00 0.00 N ATOM 211 N3 DG A 7 -1.689 -2.741 -1.950 1.00 0.00 N ATOM 212 C4 DG A 7 -0.638 -3.588 -1.744 1.00 0.00 C ATOM 0 H5' DG A 7 -2.246 -7.826 1.881 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.781 -9.232 0.981 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.938 -7.279 0.170 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.670 -9.031 -1.636 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.788 -7.565 -2.063 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.925 -7.029 -3.284 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.688 -5.184 -1.970 1.00 0.00 H new ATOM 0 H8 DG A 7 0.903 -6.367 -1.210 1.00 0.00 H new ATOM 0 H1 DG A 7 0.182 -0.048 -2.276 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.229 -0.776 -2.297 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.964 0.450 -2.423 1.00 0.00 H new ATOM 224 P DC A 8 -4.516 -8.317 -3.638 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.909 -8.820 -3.631 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.428 -9.189 -4.135 1.00 0.00 O ATOM 227 O5' DC A 8 -4.480 -6.950 -4.491 1.00 0.00 O ATOM 228 C5' DC A 8 -5.467 -5.949 -4.305 1.00 0.00 C ATOM 229 C4' DC A 8 -5.215 -4.742 -5.213 1.00 0.00 C ATOM 230 O4' DC A 8 -3.996 -4.126 -4.831 1.00 0.00 O ATOM 231 C3' DC A 8 -5.108 -5.117 -6.702 1.00 0.00 C ATOM 232 O3' DC A 8 -5.840 -4.212 -7.508 1.00 0.00 O ATOM 233 C2' DC A 8 -3.616 -4.975 -6.975 1.00 0.00 C ATOM 234 C1' DC A 8 -3.252 -3.855 -5.998 1.00 0.00 C ATOM 235 N1 DC A 8 -1.799 -3.773 -5.682 1.00 0.00 N ATOM 236 C2 DC A 8 -1.121 -2.566 -5.894 1.00 0.00 C ATOM 237 O2 DC A 8 -1.695 -1.576 -6.349 1.00 0.00 O ATOM 238 N3 DC A 8 0.206 -2.495 -5.597 1.00 0.00 N ATOM 239 C4 DC A 8 0.858 -3.551 -5.102 1.00 0.00 C ATOM 240 N4 DC A 8 2.148 -3.408 -4.814 1.00 0.00 N ATOM 241 C5 DC A 8 0.194 -4.802 -4.876 1.00 0.00 C ATOM 242 C6 DC A 8 -1.127 -4.862 -5.176 1.00 0.00 C ATOM 0 H5' DC A 8 -5.471 -5.628 -3.263 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.453 -6.364 -4.514 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.069 -4.075 -5.096 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.506 -6.107 -6.924 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.069 -5.895 -6.771 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.409 -4.704 -8.010 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.755 -4.470 -8.450 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.486 -2.888 -6.444 1.00 0.00 H new ATOM 0 H41 DC A 8 2.676 -4.194 -4.435 1.00 0.00 H new ATOM 0 H42 DC A 8 2.610 -2.512 -4.972 1.00 0.00 H new ATOM 0 H5 DC A 8 0.723 -5.658 -4.484 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.664 -5.785 -5.014 1.00 0.00 H new TER 255 DC A 8